About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
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Symposium
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Hume-Rothery Symposium on Connecting Macroscopic Materials Properties to Their Underlying Electronic Structure: The Role of Theory, Computation, and Experiment
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Presentation Title |
Prospects of Quantum Computing for Modeling Phase Transformations in Battery Materials |
Author(s) |
Maxwell D. Radin, Peter D. Johnson |
On-Site Speaker (Planned) |
Maxwell D. Radin |
Abstract Scope |
Phase transformations play an important role in the behavior of Li-ion batteries and other electrochemical systems based on intercalation. However, due to the complex electronic structure of these materials, predicting and understanding such transformations can be challenging. Although quantum computers hold the potential to surpass the capabilities of classical materials simulation, many questions remain regarding their performance and applicability to multi-scale modeling. This presentation will review models for structural phase transitions in intercalation electrodes and present resource estimates for relevant near-term quantum algorithms. Numerical simulations show the conventional Variational Quantum Eigensolver (VQE) is found to be significantly slower than classical methods and therefore unlikely to be useful as currently formulated. However, the incorporation of classical states into a subspace expansion can significantly reduce the runtime of VQE, suggesting that such “classical boosting” may represent a pathway for delivering quantum advantage in materials simulation. |
Proceedings Inclusion? |
Planned: |
Keywords |
Energy Conversion and Storage, Modeling and Simulation, Phase Transformations |